Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
QCISD(T)/aug-cc-pVDZ
Calculated values were scaled by 0.9778.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.658 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 184 | -78 | 1.428 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -288 | -372 | -0.292 |
C2H2 | Acetylene | 4 | Πg | 612 | 355 | -257 | 1.722 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 663 | -174 | 1.262 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2996 | 2236 | 0.254 | |
CH3CCH | propyne | 10 | E | 328 | 245 | -83 | 1.339 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -42 | -331 | -6.905 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 136 | -36 | 1.265 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 512 | -183 | 1.359 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | 123 | -29 | 1.236 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.508 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3021 | 2750 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.650 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.229 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 631 | -815 | 2.292 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 720 | -724 | 2.004 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1428 | 702 | 0.508 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1436 | 806 | 0.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3024 | 2773 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3033 | 2831 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.386 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 738 | -2272 | 4.081 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 948 | -311 | 1.327 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3087 | 2324 | 0.247 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3110 | 2987 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.772 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 269 | -124 | 1.463 | |
C5H8 | Bicyclo[1.1.1]pentane | 9 | A2" | 1220 | 3034 | 1815 | 0.402 | |
C5H8 | Bicyclo[1.1.1]pentane | 9 | A2" | 832 | 1210 | 378 | 0.688 | |
C5H8 | Bicyclo[1.1.1]pentane | 12 | E' | 1456 | 2968 | 1512 | 0.491 | |
C5H8 | Bicyclo[1.1.1]pentane | 17 | E' | 540 | 873 | 333 | 0.618 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -646 | -1128 | -0.746 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 487 | -143 | 1.294 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 111 | -120 | 2.073 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 687 | -1365 | 2.985 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 545 | -485 | 1.889 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 371 | -210 | 1.564 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 64 | -26 | 1.410 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1043 | -1972 | 2.890 | |
CH2CCH2 | allene | 8 | E | 3086 | 1433 | -1653 | 2.154 | |
C3H6O | Oxetane | 12 | A2 | 986 | 801 | -185 | 1.231 | |
C3H6O | Oxetane | 18 | B1 | 90 | -81 | -171 | -1.110 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 984 | -244 | 1.248 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -126 | -187 | -0.484 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -251 | -475 | -0.892 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2429 | 4.736 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 235 | -91 | 1.388 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.336 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 210 | -240 | 2.146 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 222 | -115 | 1.520 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.273 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 608 | -139 | 1.228 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 386 | -119 | 1.307 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 42 | -330 | 8.898 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 487 | -120 | 1.246 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
HCCN | cyanomethylene | 5 | Π | 129 | -492 | -621 | -0.262 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -162 | -564 | -2.477 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 830 | -961 | 2.158 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 607 | -425 | 1.700 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 980 | 333 | 0.660 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 462 | -445 | 1.962 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 858 | 366 | 0.573 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 305 | -113 | 1.371 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 628 | -475 | 1.756 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 179 | -86 | 1.478 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 144 | 62 | 0.569 |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 90 | -175 | 2.932 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 479 | -154 | 1.321 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 590 | -228 | 1.386 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 310 | -77 | 1.248 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -84 | -193 | -1.300 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -184 | -380 | -1.067 | |
C3 | carbon trimer | 3 | Πu | 63 | -173 | -237 | -0.365 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -230 | -553 | -1.407 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -123 | -283 | -1.304 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 535 | 254 | 0.525 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2181 | 580 | 0.734 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 897 | 624 | 0.304 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.248 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 626 | -183 | 1.292 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 660 | -167 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.436 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.489 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.686 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 257 | -70 | 1.273 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 361 | -86 | 1.238 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.666 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.760 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -126 | 1.503 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 24 | -24 | 1.995 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 335 | -77 | 1.231 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3012 | 804 | 0.733 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2154 | 533 | 0.753 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.474 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 488 | -1039 | 3.129 | |
ONNO | NO dimer | 3 | A1 | 135 | 207 | 72 | 0.651 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.576 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 72 | -28 | 1.391 |